triphenoxymethyl benzoate

C26H20O5 — CID 66798550

IUPACtriphenoxymethyl benzoate
SMILESO=C(OC(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C26H20O5/c27-25(21-13-5-1-6-14-21)31-26(28-22-15-7-2-8-16-22,29-23-17-9-3-10-18-23)30-24-19-11-4-12-20-24/h1-20H
InChIKeyVITBLTKOKVZFOX-UHFFFAOYSA-N
MW412.44 g/mol
LogP5.69
Rot. Bonds8

About triphenoxymethyl benzoate

triphenoxymethyl benzoate (PubChem CID 66798550) has the molecular formula C26H20O5 and a molecular weight of 412.44 g/mol. Its IUPAC name is triphenoxymethyl benzoate.

Molecular Properties

Compound Nametriphenoxymethyl benzoate
PubChem CID66798550
Molecular FormulaC26H20O5
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC Nametriphenoxymethyl benzoate
SMILESO=C(OC(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C26H20O5/c27-25(21-13-5-1-6-14-21)31-26(28-22-15-7-2-8-16-22,29-23-17-9-3-10-18-23)30-24-19-11-4-12-20-24/h1-20H
InChIKeyVITBLTKOKVZFOX-UHFFFAOYSA-N
XLogP5.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze triphenoxymethyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 162139404
CID 162139404
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
2,2-dibromo-2-phenoxyacetic acid
CID 154192322
1,1,2-triiodoethyl benzoate
CID 175454929
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
benzoic acid;titanium;trihydrofluoride
CID 173018170
2-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 70481934
benzoyl phenyl phosphate
CID 21138904

Frequently Asked Questions

What is the IUPAC name of triphenoxymethyl benzoate?
The IUPAC name of triphenoxymethyl benzoate (CID 66798550) is triphenoxymethyl benzoate.
What is the SMILES notation for triphenoxymethyl benzoate?
The canonical SMILES for triphenoxymethyl benzoate is O=C(OC(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)c1ccccc1.
What is the InChIKey of triphenoxymethyl benzoate?
The InChIKey is VITBLTKOKVZFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O5/c27-25(21-13-5-1-6-14-21)31-26(28-22-15-7-2-8-16-22,29-23-17-9-3-10-18-23)30-24-19-11-4-12-20-24/h1-20H.
What are the key properties of triphenoxymethyl benzoate?
triphenoxymethyl benzoate has a molecular weight of 412.44 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triphenoxymethyl benzoate is sourced from PubChem (CID 66798550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).